methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate

C21H24N2O8S — CID 87888231

IUPACmethyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(S(=O)(=O)N3CCC(O)CC3C(=O)NO)cc2)c1
InChIInChI=1S/C21H24N2O8S/c1-30-21(26)15-4-2-3-14(11-15)13-31-17-5-7-18(8-6-17)32(28,29)23-10-9-16(24)12-19(23)20(25)22-27/h2-8,11,16,19,24,27H,9-10,12-13H2,1H3,(H,22,25)
InChIKeyQGPDYDGGUJCGQH-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.07
Rot. Bonds7

About methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate

methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate (PubChem CID 87888231) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate
PubChem CID87888231
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Namemethyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(S(=O)(=O)N3CCC(O)CC3C(=O)NO)cc2)c1
InChIInChI=1S/C21H24N2O8S/c1-30-21(26)15-4-2-3-14(11-15)13-31-17-5-7-18(8-6-17)32(28,29)23-10-9-16(24)12-19(23)20(25)22-27/h2-8,11,16,19,24,27H,9-10,12-13H2,1H3,(H,22,25)
InChIKeyQGPDYDGGUJCGQH-UHFFFAOYSA-N
XLogP1.07
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate with MolForge

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Related Compounds

1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
CID 18333820
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
[(2R,4R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidin-2-yl] N-hydroxycarbamate
CID 87888440
4-hydroxy-1-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333793
4-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxamide
CID 87966014
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324
4-hydroxy-1-[4-[(2-phenylphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333696
1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
CID 18333743
N-hydroxy-4-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylpiperazine-2-carboxamide
CID 54555315
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide
CID 139996622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate (CID 87888231) is methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(S(=O)(=O)N3CCC(O)CC3C(=O)NO)cc2)c1.
What is the InChIKey of methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate?
The InChIKey is QGPDYDGGUJCGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-30-21(26)15-4-2-3-14(11-15)13-31-17-5-7-18(8-6-17)32(28,29)23-10-9-16(24)12-19(23)20(25)22-27/h2-8,11,16,19,24,27H,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate?
methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate has a molecular weight of 464.50 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate is sourced from PubChem (CID 87888231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).